Spectroscopic profiling (FT-IR, FT-Raman, NMR and UV-Vis), autoxidation mechanism (H-BDE) and molecular docking investigation of 3-(4-chlorophenyl)-N, N-dimethyl-3-pyridin-2-ylpropan-1-amine by DFT/TD-DFT and molecular dynamics: A potential SSRI drug.
Christina Susan AbrahamS. MuthuJohanan Christian PrasanaSanja J. ArmakovicStevan ArmakovicFathima Rizwana B.Ben Geoffrey A. S.Published in: Comput. Biol. Chem. (2018)
Keyphrases
- molecular dynamics
- discrete fourier transform
- frequency domain
- molecular dynamics simulations
- high performance computing
- scientific data
- protein folding
- drug discovery
- fluid flow
- virtual screening
- data management
- power consumption
- protein structure
- learning algorithm
- management system
- drug design
- reinforcement learning
- three dimensional